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Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

✍ Scribed by Frank De Proft; Jan M.L. Martin; Paul Geerlings

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
618 KB
Volume
256
Category
Article
ISSN
0009-2614

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✦ Synopsis

The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui funcliions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield results close to accurate electron correlation methods if basis sets of sufficient quality are used.

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